logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05114070

 MMsINC code: MMs03202146
Type: Ionized
Formula: C8H9O4-
SMILES:   O=C1CCCCC1C(=O)C(=O)[O-]
InChI:   InChI=1/C8H10O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h5H,1-4H2,(H,11,12)/p-1/t5-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=29.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.156 g/mol  logS: -1.21553  SlogP: -0.9353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152752  Sterimol/B1: 2.69076  Sterimol/B2: 2.7258  Sterimol/B3: 3.32983
  Sterimol/B4: 4.8395  Sterimol/L: 10.8896 
 
 Surface and Volume Properties
  Accessible surface: 334.12  Positive charged surface: 181.206  Negative charged surface: 152.915  Volume: 149.125
  Hydrophobic surface: 180.332  Hydrophilic surface: 153.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03202143
PUBCHEM-ZINC05114070